(2R)-2-benzyl-6-[2-[(2S)-1-[(5S)-6-methyl-4-oxo-2-propan-2-yl-5-(pyrazine-2-carbonylamino)heptanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoic acid

C41H54N4O8 — CID 58051316

About (2R)-2-benzyl-6-[2-[(2S)-1-[(5S)-6-methyl-4-oxo-2-propan-2-yl-5-(pyrazine-2-carbonylamino)heptanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoic acid

(2R)-2-benzyl-6-[2-[(2S)-1-[(5S)-6-methyl-4-oxo-2-propan-2-yl-5-(pyrazine-2-carbonylamino)heptanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoic acid (PubChem CID 58051316) has the molecular formula C41H54N4O8 and a molecular weight of 730.90 g/mol. Its IUPAC name is (2R)-2-benzyl-6-[2-[(2S)-1-[(5S)-6-methyl-4-oxo-2-propan-2-yl-5-(pyrazine-2-carbonylamino)heptanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoic acid.

Molecular Properties

• Compound Name: (2R)-2-benzyl-6-[2-[(2S)-1-[(5S)-6-methyl-4-oxo-2-propan-2-yl-5-(pyrazine-2-carbonylamino)heptanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoic acid
• PubChem CID: 58051316
• Molecular Formula: C41H54N4O8
• Molecular Weight: 730.90 g/mol
• Exact Mass: 730.39
• IUPAC Name: (2R)-2-benzyl-6-[2-[(2S)-1-[(5S)-6-methyl-4-oxo-2-propan-2-yl-5-(pyrazine-2-carbonylamino)heptanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoic acid
• SMILES: C=CCC1CCN(C(=O)C(CC(=O)[C@@H](NC(=O)c2cnccn2)C(C)C)C(C)C)[C@@H]1C(=O)CC(CCC)C(=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C41H54N4O8/c1-7-12-28-16-19-45(40(51)31(25(3)4)23-33(46)36(26(5)6)44-39(50)32-24-42-17-18-43-32)37(28)34(47)21-29(13-8-2)38(49)35(48)22-30(41(52)53)20-27-14-10-9-11-15-27/h7,9-11,14-15,17-18,24-26,28-31,36-37H,1,8,12-13,16,19-23H2,2-6H3,(H,44,50)(H,52,53)/t28?,29?,30-,31?,36+,37+/m1/s1
• InChIKey: NRLXCZCTFPXCLC-GVHXUDOMSA-N
• XLogP: 5.10
• TPSA: 180.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.90
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-6-[2-[(2S)-1-[(5S)-6-methyl-4-oxo-2-propan-2-yl-5-(pyrazine-2-carbonylamino)heptanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoic acid?

The IUPAC name of (2R)-2-benzyl-6-[2-[(2S)-1-[(5S)-6-methyl-4-oxo-2-propan-2-yl-5-(pyrazine-2-carbonylamino)heptanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoic acid (CID 58051316) is (2R)-2-benzyl-6-[2-[(2S)-1-[(5S)-6-methyl-4-oxo-2-propan-2-yl-5-(pyrazine-2-carbonylamino)heptanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoic acid.

What is the SMILES notation for (2R)-2-benzyl-6-[2-[(2S)-1-[(5S)-6-methyl-4-oxo-2-propan-2-yl-5-(pyrazine-2-carbonylamino)heptanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoic acid?

The canonical SMILES for (2R)-2-benzyl-6-[2-[(2S)-1-[(5S)-6-methyl-4-oxo-2-propan-2-yl-5-(pyrazine-2-carbonylamino)heptanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoic acid is C=CCC1CCN(C(=O)C(CC(=O)[C@@H](NC(=O)c2cnccn2)C(C)C)C(C)C)[C@@H]1C(=O)CC(CCC)C(=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2R)-2-benzyl-6-[2-[(2S)-1-[(5S)-6-methyl-4-oxo-2-propan-2-yl-5-(pyrazine-2-carbonylamino)heptanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoic acid?

The InChIKey is NRLXCZCTFPXCLC-GVHXUDOMSA-N. The full InChI is InChI=1S/C41H54N4O8/c1-7-12-28-16-19-45(40(51)31(25(3)4)23-33(46)36(26(5)6)44-39(50)32-24-42-17-18-43-32)37(28)34(47)21-29(13-8-2)38(49)35(48)22-30(41(52)53)20-27-14-10-9-11-15-27/h7,9-11,14-15,17-18,24-26,28-31,36-37H,1,8,12-13,16,19-23H2,2-6H3,(H,44,50)(H,52,53)/t28?,29?,30-,31?,36+,37+/m1/s1.

What are the key properties of (2R)-2-benzyl-6-[2-[(2S)-1-[(5S)-6-methyl-4-oxo-2-propan-2-yl-5-(pyrazine-2-carbonylamino)heptanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoic acid?

(2R)-2-benzyl-6-[2-[(2S)-1-[(5S)-6-methyl-4-oxo-2-propan-2-yl-5-(pyrazine-2-carbonylamino)heptanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoic acid has a molecular weight of 730.90 g/mol, XLogP of 5.10, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-6-[2-[(2S)-1-[(5S)-6-methyl-4-oxo-2-propan-2-yl-5-(pyrazine-2-carbonylamino)heptanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoic acid is sourced from PubChem (CID 58051316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).